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Summary Geometry Related PDB entries

LYF

Summary

Name:	(2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
Formula:	C13 H22 N2 O7
Formal charge:	0
Formula weight:	318.323 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
OpenEye OEToolkits	1.7.2	(2E,4S)-2-[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]imino-4-oxidanyl-heptanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCCC/N=C(/C(=O)O)CC(O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9-/m0/s1
InChIKey	InChI	1.03	SZZIBLQGBUJBOW-GLLKNPCHSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CCCCN=C(C[C@@H](O)CCC(O)=O)C(O)=O)C(O)=O
SMILES	CACTVS	3.370	N[CH](CCCCN=C(C[CH](O)CCC(O)=O)C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C(CC/N=C(\C[C@H](CCC(=O)O)O)/C(=O)O)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.7.2	C(CCN=C(CC(CCC(=O)O)O)C(=O)O)CC(C(=O)O)N

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